PubChemLite - Einecs 277-851-1 (C35H36N2O10)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OC(=O)CCC(=O)O

InChI

InChI=1S/C35H36N2O10/c1-22-20-37(34(42)36-33(22)41)30-19-28(47-32(40)18-17-31(38)39)29(46-30)21-45-35(23-7-5-4-6-8-23,24-9-13-26(43-2)14-10-24)25-11-15-27(44-3)16-12-25/h4-16,20,28-30H,17-19,21H2,1-3H3,(H,38,39)(H,36,41,42)/t28-,29+,30+/m0/s1

InChIKey

ZGIVSINMMBIEBQ-FRXPANAUSA-N

Compound name

4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	645.24428	247.8
[M+Na]+	667.22622	249.1
[M-H]-	643.22972	258.8
[M+NH4]+	662.27082	242.7
[M+K]+	683.20016	248.3
[M+H-H2O]+	627.23426	234.7
[M+HCOO]-	689.23520	257.9
[M+CH3COO]-	703.25085	263.1
[M+Na-2H]-	665.21167	243.4
[M]+	644.23645	253.3
[M]-	644.23755	253.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.24428

247.8

[M+Na]+

667.22622

249.1

[M-H]-

643.22972

258.8

[M+NH4]+

662.27082

242.7

[M+K]+

683.20016

248.3

[M+H-H2O]+

627.23426

234.7

[M+HCOO]-

689.23520

257.9

[M+CH3COO]-

703.25085

263.1

[M+Na-2H]-

665.21167

243.4

[M]+

644.23645

253.3

[M]-

644.23755

253.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Einecs 277-851-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe